Gromacs 2023.2
Webpage
http://www.gromacs.org/Version2023.2

Build Environment
GCC 9.2.1 (gcc-toolset-9)
HPC-X 2.11 (Open MPI 4.1.4)

Files Required
gromacs-2023.2.tar.gz
regressiontests-2023.2.tar.gz

Build Procedure#!/bin/sh
VERSION=2023.2
INSTALL_PREFIX=/apl/gromacs/${VERSION}
BASEDIR=/home/users/${USER}/Software/Gromacs/${VERSION}/GROMACS_TARBALL=${BASEDIR}/gromacs-${VERSION}.tar.gz
REGRESSION_TARBALL=${BASEDIR}/regressiontests-${VERSION}.tar.gz
WORKDIR=/gwork/users/${USER}
REGRESSION_PATH=${WORKDIR}/regressiontests-${VERSION}
PARALLEL=12
export LANG=C#--------------------------------------------------------------------umask 0022
module -s purge
module -s load gcc-toolset/9
module -s load openmpi/4.1.4-hpcx/gcc9
cd ${WORKDIR}
if [ -d gromacs-${VERSION} ]; then
mv gromacs-${VERSION} gromacs_erase
rm -rf gromacs_erase &fi
if [ -d regressiontests-${VERSION} ]; then
mv regressiontests-${VERSION} regressiontests_erase
rm -rf regressiontests_erase &fi
tar xzf ${GROMACS_TARBALL}
tar xzf ${REGRESSION_TARBALL}
cd gromacs-${VERSION}# single precision, no MPImkdir rccs-s
cd rccs-s
cmake .. \-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \-DCMAKE_VERBOSE_MAKEFILE=ON \-DCMAKE_C_COMPILER=gcc \-DCMAKE_CXX_COMPILER=g++ \-DGMX_MPI=OFF \-DGMX_GPU=OFF \-DGMX_DOUBLE=OFF \-DGMX_THREAD_MPI=ON \-DGMX_BUILD_OWN_FFTW=ON \-DREGRESSIONTEST_DOWNLOAD=OFF \-DREGRESSIONTEST_PATH=${REGRESSION_PATH}
make -j${PARALLEL} && make check && make install
cd ..
# double precision, no MPI
mkdir rccs-d
cd rccs-d
cmake .. \-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \-DCMAKE_VERBOSE_MAKEFILE=ON \-DCMAKE_C_COMPILER=gcc \-DCMAKE_CXX_COMPILER=g++ \-DGMX_MPI=OFF \-DGMX_GPU=OFF \-DGMX_DOUBLE=ON \-DGMX_THREAD_MPI=ON \-DGMX_BUILD_OWN_FFTW=ON \-DREGRESSIONTEST_DOWNLOAD=OFF \-DREGRESSIONTEST_PATH=${REGRESSION_PATH}
make -j${PARALLEL} && make checkmake install
cd ..
# single precision, with MPI
mkdir rccs-mpi-s
cd rccs-mpi-s
cmake .. \-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \-DCMAKE_VERBOSE_MAKEFILE=ON \-DCMAKE_C_COMPILER=mpicc \-DCMAKE_CXX_COMPILER=mpicxx \-DGMX_MPI=ON \-DGMX_GPU=OFF \-DGMX_DOUBLE=OFF \-DGMX_THREAD_MPI=OFF \-DGMX_BUILD_OWN_FFTW=ON \-DREGRESSIONTEST_DOWNLOAD=OFF \-DREGRESSIONTEST_PATH=${REGRESSION_PATH}
make -j${PARALLEL} && make check && make install
cd ..
# double precision, with MPI
mkdir rccs-mpi-d
cd rccs-mpi-d
cmake .. \-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \-DCMAKE_VERBOSE_MAKEFILE=ON \-DCMAKE_C_COMPILER=mpicc \-DCMAKE_CXX_COMPILER=mpicxx \-DGMX_MPI=ON \-DGMX_GPU=OFF \-DGMX_DOUBLE=ON \-DGMX_THREAD_MPI=OFF \-DGMX_BUILD_OWN_FFTW=ON \-DREGRESSIONTEST_DOWNLOAD=OFF \-DREGRESSIONTEST_PATH=${REGRESSION_PATH}
make -j${PARALLEL} && make checkmake install
cd ..

Tests
Double precision versions (both of MPI and thread-MPI) failed on ConvertTprTest.generateVelocitiesTest test.
https://gitlab.com/gromacs/gromacs/-/issues/4824
According to the issue above, the requested numerical accuracy is just too strict. This error can be ignored. This
shall be fixed in the next release.

Notes
Performance of GCC 10, 11, 12 versions can be terribly low. There seems to be a problem in nonbonding pairwiseinteraction (according to the "Force" component in the time accounting section of the logfile).
GCC 9 version shows comparable performance as the previous version. GCC 8 or before couldn't build theexecutable.
Gromacs 2022 version might be faster than this one in some cases.
Reference: https://gitlab.com/gromacs/gromacs/-/issues/4752
In our system (AMD EPYC 7763 64 Cores 2.45 GHz (Zen3)), the overall performance is degraded bymore than 30% in some runs.
in the STMV system in the following benchmark set for example. AVX2_256 was automaticallychosen for SIMD instruction regardless of GCC version.
https://aip.scitation.org/doi/10.1063/5.0018516
https://zenodo.org/record/3893789
AVX512 system may not be seriously affected?
Intel compiler (icx, icpx) version shows slightly worse performance than gcc9 version.
AOCC also show slightly worse performance than gcc9 version.
VMD molfile plugin is not embedded due to the following bug: (will be fixed in the next release)https://gitlab.com/gromacs/gromacs/-/issues/4832